(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C29H29NO8 — CID 108698090

IUPAC(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29NO8/c1-34-19-12-10-18(11-13-19)26-25(27(31)24-21(36-3)7-6-8-22(24)37-4)28(32)29(33)30(26)16-17-9-14-20(35-2)23(15-17)38-5/h6-15,26,31H,16H2,1-5H3/b27-25+
InChIKeyIPYUIMZQPGQYDQ-IMVLJIQESA-N
MW519.55 g/mol
LogP4.35
Rot. Bonds9

About (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108698090) has the molecular formula C29H29NO8 and a molecular weight of 519.55 g/mol. Its IUPAC name is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108698090
Molecular FormulaC29H29NO8
Molecular Weight519.55 g/mol
Exact Mass519.19
IUPAC Name(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C29H29NO8/c1-34-19-12-10-18(11-13-19)26-25(27(31)24-21(36-3)7-6-8-22(24)37-4)28(32)29(33)30(26)16-17-9-14-20(35-2)23(15-17)38-5/h6-15,26,31H,16H2,1-5H3/b27-25+
InChIKeyIPYUIMZQPGQYDQ-IMVLJIQESA-N
XLogP4.35
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698086
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698063
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698036
(4E)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698049
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698051
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698062
(4Z)-1-[(3,4-dimethoxyphenyl)methyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698057
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108701297
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612097
(4Z)-5-(4-tert-butylphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108719225
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3-methoxyphenyl)methyl]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108585126
(4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 17037893

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108698090) is (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3c(OC)cccc3OC)C(=O)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is IPYUIMZQPGQYDQ-IMVLJIQESA-N. The full InChI is InChI=1S/C29H29NO8/c1-34-19-12-10-18(11-13-19)26-25(27(31)24-21(36-3)7-6-8-22(24)37-4)28(32)29(33)30(26)16-17-9-14-20(35-2)23(15-17)38-5/h6-15,26,31H,16H2,1-5H3/b27-25+.
What are the key properties of (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 519.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[(3,4-dimethoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108698090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).